4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H10ClF3N4O4 — CID 169327206

IUPAC4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Oc3ncccc3C(F)(F)F)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H10ClF3N4O4/c20-11-6-8(27-13(28)7-9-14(15(27)24)17(30)26-16(9)29)3-4-12(11)31-18-10(19(21,22)23)2-1-5-25-18/h1-7H,24H2,(H,26,29,30)
InChIKeyBGHNDINSUOYVLH-UHFFFAOYSA-N
MW450.76 g/mol
LogP3.16
Rot. Bonds3

About 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327206) has the molecular formula C19H10ClF3N4O4 and a molecular weight of 450.76 g/mol. Its IUPAC name is 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327206
Molecular FormulaC19H10ClF3N4O4
Molecular Weight450.76 g/mol
Exact Mass450.03
IUPAC Name4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Oc3ncccc3C(F)(F)F)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H10ClF3N4O4/c20-11-6-8(27-13(28)7-9-14(15(27)24)17(30)26-16(9)29)3-4-12(11)31-18-10(19(21,22)23)2-1-5-25-18/h1-7H,24H2,(H,26,29,30)
InChIKeyBGHNDINSUOYVLH-UHFFFAOYSA-N
XLogP3.16
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-amino-5-[3-chloro-4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329435
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328528
4-amino-5-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328915
4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330416
4-chloro-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 62304327
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328057

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327206) is 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(Oc3ncccc3C(F)(F)F)c(Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BGHNDINSUOYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O4/c20-11-6-8(27-13(28)7-9-14(15(27)24)17(30)26-16(9)29)3-4-12(11)31-18-10(19(21,22)23)2-1-5-25-18/h1-7H,24H2,(H,26,29,30).
What are the key properties of 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 450.76 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).